Structure of PDB 4c72 Chain A Binding Site BS01

Receptor Information
>4c72 Chain A (length=413) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTK
WDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEV
DPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAV
IGLQLGARAGVMTPVSAQSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIE
ALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEH
AKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPA
DIDHVNAHGTATPIGDAAEANAIRVAGCDQAAVYAPKSALGHSIGAVGAL
ESVLTVLTLRDGVIPPTLNYETPDPEIDLDVVAGEPRYGDYRYAVNNSFG
FGGHNVALAFGRY
Ligand information
Ligand IDTLG
InChIInChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,14H,1H2,2-4H3/b7-6-/t12-/m1/s1
InChIKeyUBMUOEDBRIIXFH-ZHRWSRJISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C/C(=C/[C@@]1(C(=C(C(=O)S1)C(=O)C)O)C)/C=C
CACTVS 3.385CC(=O)C1=C(O)[C@](C)(SC1=O)/C=C(/C)C=C
OpenEye OEToolkits 1.7.6CC(=CC1(C(=C(C(=O)S1)C(=O)C)O)C)C=C
CACTVS 3.385CC(=O)C1=C(O)[C](C)(SC1=O)C=C(C)C=C
ACDLabs 12.01O=C1SC(\C=C(/C=C)C)(C(O)=C1C(=O)C)C
FormulaC12 H14 O3 S
Name(5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
ChEMBL
DrugBank
ZINCZINC000103558176
PDB chain4c72 Chain A Residue 1429 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4c72 Structural Basis for the Recognition of Mycolic Acid Precursors by Kasa, a Condensing Enzyme and Drug Target from Mycobacterium Tuberculosis
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Q171 A279 P280 H311 T313 H345 F402 G403 F404 G406
Binding residue
(residue number reindexed from 1)		Q168 A276 P277 H308 T310 H342 F399 G400 F401 G403
Annotation score1
Binding affinityMOAD: Ki=8.2uM
PDBbind-CN: -logKd/Ki=5.09,Ki=8.2uM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sun Nov 24 12:37:19 2024

A problem occurred in a Python script. Here is the sequence of function calls leading up to the error, in the order they occurred.

 /var/www/html/BioLiP/pdb.cgi in <module>()
   1435     title=pdb2title(pdbid)
   1436     if bs.startswith("BS"):
=> 1437         pubmed,uniprot=display_interaction(pdbid,asym_id,bs,title)
   1438     else:
   1439         if lig3:
pubmed = '', uniprot = '', display_interaction = <function display_interaction>, pdbid = '4c72', asym_id = 'A', bs = 'BS01', title = 'Structural Basis for the Recognition of Mycolic ... and Drug Target from Mycobacterium Tuberculosis '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4c72', asym_id='A', bs='BS01', title='Structural Basis for the Recognition of Mycolic ... and Drug Target from Mycobacterium Tuberculosis ')
   1295         display_ec(ec,csaOrig,csaRenu)
   1296     if go:
=> 1297         display_go(go,uniprot,pdbid,asym_id)
   1298     return pubmed,uniprot
   1299 
global display_go = <function display_go>, go = '0016746', uniprot = '', pdbid = '4c72', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0016746', uniprot='', pdbid='4c72', asym_id='A')
    480         '''.replace("$namespace_link",namespace_link
    481           ).replace("$namespace",namespace
=>  482           ).replace("$uniprot",u
    483         ))
    484         for l,(term,name) in enumerate(go2aspect[Aspect]):
u undefined

UnboundLocalError: local variable 'u' referenced before assignment
      args = ("local variable 'u' referenced before assignment",)
      with_traceback = <built-in method with_traceback of UnboundLocalError object>